1-[5-(4-bromo-2-chlorophenyl)-1H-1,2,4-triazol-3-yl]piperazine

C12H13BrClN5 — CID 102792664

IUPAC1-[5-(4-bromo-2-chlorophenyl)-1H-1,2,4-triazol-3-yl]piperazine
SMILESClc1cc(Br)ccc1-c1nc(N2CCNCC2)n[nH]1
InChIInChI=1S/C12H13BrClN5/c13-8-1-2-9(10(14)7-8)11-16-12(18-17-11)19-5-3-15-4-6-19/h1-2,7,15H,3-6H2,(H,16,17,18)
InChIKeyJQUYLBSJRUZMTK-UHFFFAOYSA-N
MW342.63 g/mol
LogP2.30
Rot. Bonds2

About 1-[5-(4-bromo-2-chlorophenyl)-1H-1,2,4-triazol-3-yl]piperazine

1-[5-(4-bromo-2-chlorophenyl)-1H-1,2,4-triazol-3-yl]piperazine (PubChem CID 102792664) has the molecular formula C12H13BrClN5 and a molecular weight of 342.63 g/mol. Its IUPAC name is 1-[5-(4-bromo-2-chlorophenyl)-1H-1,2,4-triazol-3-yl]piperazine.

Molecular Properties

Compound Name1-[5-(4-bromo-2-chlorophenyl)-1H-1,2,4-triazol-3-yl]piperazine
PubChem CID102792664
Molecular FormulaC12H13BrClN5
Molecular Weight342.63 g/mol
Exact Mass341.00
IUPAC Name1-[5-(4-bromo-2-chlorophenyl)-1H-1,2,4-triazol-3-yl]piperazine
SMILESClc1cc(Br)ccc1-c1nc(N2CCNCC2)n[nH]1
InChIInChI=1S/C12H13BrClN5/c13-8-1-2-9(10(14)7-8)11-16-12(18-17-11)19-5-3-15-4-6-19/h1-2,7,15H,3-6H2,(H,16,17,18)
InChIKeyJQUYLBSJRUZMTK-UHFFFAOYSA-N
XLogP2.30
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.63
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-(4-bromo-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102792751
1-[5-(4-bromo-2-chlorophenyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylpiperazine
CID 102797260
1-[5-(4-bromo-2-chlorophenyl)-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-3-amine
CID 102798868
4-(4-bromo-2-chlorophenyl)-2-piperazin-1-yl-1,3-thiazole
CID 82774541
1-[5-(5-chlorofuran-2-yl)-1H-1,2,4-triazol-3-yl]piperazine
CID 106683927
1-[5-(4-bromo-2-chlorophenyl)-1H-1,2,4-triazol-3-yl]-2-methylpiperidin-3-amine
CID 102798583
1-[5-(3,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane
CID 102796950
1-[5-(2,5-dibromophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102798280
1-[5-(4-bromo-2-methylphenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-amine
CID 102793980
2-[3-(1,4-diazepan-1-yl)-1H-1,2,4-triazol-5-yl]-4-fluorophenol
CID 136836431
1-[5-(4-bromo-2-methylphenyl)-1H-1,2,4-triazol-3-yl]-N-methylpiperidin-4-amine
CID 102800385
1-[5-(2,4-dibromophenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
CID 107938625

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-bromo-2-chlorophenyl)-1H-1,2,4-triazol-3-yl]piperazine?
The IUPAC name of 1-[5-(4-bromo-2-chlorophenyl)-1H-1,2,4-triazol-3-yl]piperazine (CID 102792664) is 1-[5-(4-bromo-2-chlorophenyl)-1H-1,2,4-triazol-3-yl]piperazine.
What is the SMILES notation for 1-[5-(4-bromo-2-chlorophenyl)-1H-1,2,4-triazol-3-yl]piperazine?
The canonical SMILES for 1-[5-(4-bromo-2-chlorophenyl)-1H-1,2,4-triazol-3-yl]piperazine is Clc1cc(Br)ccc1-c1nc(N2CCNCC2)n[nH]1.
What is the InChIKey of 1-[5-(4-bromo-2-chlorophenyl)-1H-1,2,4-triazol-3-yl]piperazine?
The InChIKey is JQUYLBSJRUZMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClN5/c13-8-1-2-9(10(14)7-8)11-16-12(18-17-11)19-5-3-15-4-6-19/h1-2,7,15H,3-6H2,(H,16,17,18).
What are the key properties of 1-[5-(4-bromo-2-chlorophenyl)-1H-1,2,4-triazol-3-yl]piperazine?
1-[5-(4-bromo-2-chlorophenyl)-1H-1,2,4-triazol-3-yl]piperazine has a molecular weight of 342.63 g/mol, XLogP of 2.30, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-bromo-2-chlorophenyl)-1H-1,2,4-triazol-3-yl]piperazine is sourced from PubChem (CID 102792664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).